3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxylic acid
Basic information
- CAS
3919-74-2- Standard SMILES
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)O- InChIKey
REIPZLFZMOQHJT-UHFFFAOYSA-N- Molecular formula
- C11H7ClFNO3
- Average molar mass
- 255.63 g/mol
- Monoisotopic mass
- 255.0098489
Names & identifiers
- Preferred name
- 3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxylic acid
- IUPAC
- 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid
- English name
- 3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxylic acid
- Molecular formula
- C11H7ClFNO3
- Molecular weight
- 255.63
Names & synonyms
3919-74-23-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxylic acidEINECS 223-486-8DTXSID60192430RefChem:490846DTXCID70114921223-486-83-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acidMFCD00055659Flucloxacillin Sodium EP Impurity D4-isoxazolecarboxylic acid, 3-(2-chloro-6-fluorophenyl)-5-methyl-3-(2-Chloro-6-fluorophenyl)-5-methyl-4-isoxazolecarboxic Acid
Show more names
Flucloxacillin EP Impurity D3-(2-Chloro-6-fluorophenyl)-5-methyFlucloxacillin Sodium Impurity D(EP)Flucloxacillin impurity 3/Flucloxacillin EP Impurity DFlucloxacillin Impurity 4(Flucloxacillin EP Impurity D)3-(2-CHLORO-6-FLUOROPHENYL)-5-METHYLISOXAZOLE-4-CARBOXYLIC A
Fcimic acid3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolecarboxylic acidFlucloxacillin Sodium Imp. D (EP); Flucloxacillin Imp. D (EP); 3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxylic Acid; Flucloxacillin Sodium Impurity D; Flucloxacillin Impurity DLA88X8VS7AFlucloxacillin impurity D CRSSCHEMBL899628RARECHEM AL BO 0550LABOTEST-BB LT00454096
Database identifiers
- CAS
3919-74-2- PubChem CID
- 77520
- DTXSID
DTXSID60192430- UNII
- LA88X8VS7A
- EC Number
- 223-486-8
- Nikkaji
- J217.759E
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 63.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 304
Physicochemical properties
- Melting point
- 202 °C · 202 °C
- Boiling point
- 360.7 · 360.7±37.0 °C(Predicted)
- Density
- 1.454 · 1.454±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly, Heated), Methanol (Very Slightly)
- pka
- 2.13 · 2.13±0.25(Predicted)
- color
- White to Off-White
- BRN
- 806523 · 806523
- CAS DataBase Reference
- 3919 · 3919-74-2(CAS DataBase Reference)
- FDA UNII
- 88 X8VS7A · LA88X8VS7A
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (83.3%)
Safety data
- hs_code
- 2934999090
- risk_code
- 36/37/38-37/38-36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37/39-37/39-36
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxylic Acid is an impurity of Flucloxacillin (F419200), a new semisynthetic penicillin
Uses3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxylic Acid (Flucloxacillin EP Impurity D) is an impurity of Flucloxacillin (F419200), a new semisynthetic penicillin with broad spectrum of antibacterial activity.
Upstream & downstream products
Downstream products
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Related reactions
2 records
Compound notes
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